USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 557 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 TYR OH : rot 11:sc= 2.23 USER MOD Set 1.2: A 70 LYS NZ :NH3+ -169:sc= 2.94 (180deg=1.47) USER MOD Set 2.1: A 1 ALA N :NH3+ -176:sc= 1.85! (180deg=1.18) USER MOD Set 2.2: A 56 HIS : no HE2:sc= -0.847 K(o=1,f=-13!) USER MOD Single : A 2 TYR OH : rot 149:sc= 1.27 USER MOD Single : A 5 THR OG1 : rot -59:sc= 1.04 USER MOD Single : A 11 THR OG1 : rot 117:sc= 0.397 USER MOD Single : A 12 LYS NZ :NH3+ -157:sc= 1.84 (180deg=0.75) USER MOD Single : A 15 SER OG : rot -96:sc= 1.26 USER MOD Single : A 24 CYS SG : rot 160:sc= -0.381 USER MOD Single : A 26 HIS : no HE2:sc= -3.99! C(o=-4!,f=-4.8!) USER MOD Single : A 31 GLN :FLIP amide:sc= 0.286 F(o=-0.61,f=0.29) USER MOD Single : A 32 TYR OH : rot 103:sc= 1.25 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 55:sc= 1.23 USER MOD Single : A 65 LYS NZ :NH3+ -175:sc= 3.62 (180deg=3.36) USER MOD Single : A 66 SER OG : rot 104:sc= 1.17 USER MOD Single : A 67 TYR OH : rot -158:sc= 1.29 USER MOD Single : A 69 GLN : amide:sc= 0.515 K(o=0.51,f=0) USER MOD Single : A 71 ASN : amide:sc= -1.45! C(o=-1.5!,f=-4.1!) USER MOD Single : A 76 LYS NZ :NH3+ -162:sc= 1.05 (180deg=-0.189!) USER MOD Single : A 77 LYS NZ :NH3+ -156:sc= 0.971 (180deg=0.235!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.249 -4.184 9.076 1.00 0.00 N ATOM 2 CA ALA A 1 -1.486 -3.260 8.219 1.00 0.00 C ATOM 3 C ALA A 1 -2.245 -2.869 6.950 1.00 0.00 C ATOM 4 O ALA A 1 -3.096 -3.620 6.471 1.00 0.00 O ATOM 5 CB ALA A 1 -0.139 -3.866 7.859 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.718 -4.363 9.952 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.170 -3.761 9.309 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.398 -5.082 8.572 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.334 -2.347 8.794 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.414 -3.173 7.226 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.429 -4.058 8.770 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.293 -4.803 7.323 1.00 0.00 H new ATOM 12 N TYR A 2 -1.916 -1.688 6.413 1.00 0.00 N ATOM 13 CA TYR A 2 -2.588 -1.077 5.271 1.00 0.00 C ATOM 14 C TYR A 2 -1.731 -1.268 4.026 1.00 0.00 C ATOM 15 O TYR A 2 -0.548 -0.943 4.041 1.00 0.00 O ATOM 16 CB TYR A 2 -2.882 0.398 5.559 1.00 0.00 C ATOM 17 CG TYR A 2 -3.750 0.597 6.779 1.00 0.00 C ATOM 18 CD1 TYR A 2 -5.150 0.480 6.674 1.00 0.00 C ATOM 19 CD2 TYR A 2 -3.153 0.733 8.042 1.00 0.00 C ATOM 20 CE1 TYR A 2 -5.936 0.392 7.837 1.00 0.00 C ATOM 21 CE2 TYR A 2 -3.950 0.704 9.194 1.00 0.00 C ATOM 22 CZ TYR A 2 -5.319 0.426 9.100 1.00 0.00 C ATOM 23 OH TYR A 2 -6.022 0.095 10.217 1.00 0.00 O ATOM 0 H TYR A 2 -1.152 -1.118 6.775 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.548 -1.561 5.094 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -1.941 0.930 5.698 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -3.374 0.841 4.693 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -5.619 0.458 5.701 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -2.084 0.859 8.126 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -7.009 0.299 7.760 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -3.506 0.897 10.159 1.00 0.00 H new ATOM 0 HH TYR A 2 -5.418 -0.305 10.877 1.00 0.00 H new ATOM 33 N VAL A 3 -2.312 -1.868 2.987 1.00 0.00 N ATOM 34 CA VAL A 3 -1.578 -2.436 1.863 1.00 0.00 C ATOM 35 C VAL A 3 -2.185 -1.983 0.545 1.00 0.00 C ATOM 36 O VAL A 3 -3.366 -1.663 0.439 1.00 0.00 O ATOM 37 CB VAL A 3 -1.571 -3.968 1.964 1.00 0.00 C ATOM 38 CG1 VAL A 3 -0.358 -4.559 1.229 1.00 0.00 C ATOM 39 CG2 VAL A 3 -1.565 -4.452 3.417 1.00 0.00 C ATOM 0 H VAL A 3 -3.323 -1.973 2.904 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.548 -2.080 1.898 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.491 -4.314 1.492 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.375 -5.646 1.315 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.397 -4.277 0.177 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.560 -4.174 1.674 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.560 -5.542 3.437 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.675 -4.076 3.922 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.455 -4.083 3.927 1.00 0.00 H new ATOM 49 N ILE A 4 -1.335 -1.945 -0.470 1.00 0.00 N ATOM 50 CA ILE A 4 -1.695 -1.484 -1.790 1.00 0.00 C ATOM 51 C ILE A 4 -2.821 -2.343 -2.376 1.00 0.00 C ATOM 52 O ILE A 4 -2.933 -3.527 -2.056 1.00 0.00 O ATOM 53 CB ILE A 4 -0.407 -1.538 -2.644 1.00 0.00 C ATOM 54 CG1 ILE A 4 -0.253 -0.300 -3.534 1.00 0.00 C ATOM 55 CG2 ILE A 4 -0.315 -2.808 -3.477 1.00 0.00 C ATOM 56 CD1 ILE A 4 0.021 0.961 -2.710 1.00 0.00 C ATOM 0 H ILE A 4 -0.362 -2.240 -0.392 1.00 0.00 H new ATOM 0 HA ILE A 4 -2.082 -0.465 -1.767 1.00 0.00 H new ATOM 0 HB ILE A 4 0.421 -1.548 -1.935 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.563 -0.458 -4.239 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.160 -0.160 -4.122 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.607 -2.796 -4.058 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.318 -3.676 -2.818 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.169 -2.863 -4.153 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.124 1.817 -3.377 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -0.808 1.134 -2.023 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.942 0.831 -2.142 1.00 0.00 H new ATOM 68 N THR A 5 -3.613 -1.773 -3.285 1.00 0.00 N ATOM 69 CA THR A 5 -4.481 -2.547 -4.153 1.00 0.00 C ATOM 70 C THR A 5 -4.476 -1.951 -5.558 1.00 0.00 C ATOM 71 O THR A 5 -3.979 -0.846 -5.786 1.00 0.00 O ATOM 72 CB THR A 5 -5.916 -2.605 -3.603 1.00 0.00 C ATOM 73 OG1 THR A 5 -6.418 -1.311 -3.347 1.00 0.00 O ATOM 74 CG2 THR A 5 -6.027 -3.452 -2.342 1.00 0.00 C ATOM 0 H THR A 5 -3.666 -0.765 -3.435 1.00 0.00 H new ATOM 0 HA THR A 5 -4.099 -3.567 -4.193 1.00 0.00 H new ATOM 0 HB THR A 5 -6.517 -3.079 -4.379 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.844 -0.861 -2.693 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.061 -3.458 -1.998 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.711 -4.472 -2.560 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.388 -3.033 -1.565 1.00 0.00 H new ATOM 82 N GLU A 6 -5.079 -2.720 -6.468 1.00 0.00 N ATOM 83 CA GLU A 6 -5.428 -2.388 -7.837 1.00 0.00 C ATOM 84 C GLU A 6 -5.473 -0.880 -8.151 1.00 0.00 C ATOM 85 O GLU A 6 -4.644 -0.429 -8.937 1.00 0.00 O ATOM 86 CB GLU A 6 -6.693 -3.169 -8.189 1.00 0.00 C ATOM 87 CG GLU A 6 -7.127 -3.107 -9.655 1.00 0.00 C ATOM 88 CD GLU A 6 -6.260 -3.966 -10.576 1.00 0.00 C ATOM 89 OE1 GLU A 6 -5.417 -4.727 -10.048 1.00 0.00 O ATOM 90 OE2 GLU A 6 -6.452 -3.839 -11.802 1.00 0.00 O ATOM 0 H GLU A 6 -5.357 -3.674 -6.237 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.623 -2.700 -8.502 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.539 -4.214 -7.919 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -7.511 -2.797 -7.571 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -8.164 -3.433 -9.734 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.091 -2.072 -9.994 1.00 0.00 H new ATOM 97 N PRO A 7 -6.387 -0.072 -7.574 1.00 0.00 N ATOM 98 CA PRO A 7 -6.578 1.319 -7.984 1.00 0.00 C ATOM 99 C PRO A 7 -5.319 2.206 -8.001 1.00 0.00 C ATOM 100 O PRO A 7 -5.267 3.172 -8.765 1.00 0.00 O ATOM 101 CB PRO A 7 -7.683 1.884 -7.080 1.00 0.00 C ATOM 102 CG PRO A 7 -7.842 0.862 -5.953 1.00 0.00 C ATOM 103 CD PRO A 7 -7.413 -0.443 -6.610 1.00 0.00 C ATOM 0 HA PRO A 7 -6.858 1.328 -9.037 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.408 2.863 -6.688 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.615 2.011 -7.630 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.216 1.107 -5.095 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.870 0.814 -5.594 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.024 -1.145 -5.872 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.255 -0.931 -7.101 1.00 0.00 H new ATOM 111 N CYS A 8 -4.299 1.919 -7.185 1.00 0.00 N ATOM 112 CA CYS A 8 -3.064 2.698 -7.241 1.00 0.00 C ATOM 113 C CYS A 8 -2.300 2.437 -8.554 1.00 0.00 C ATOM 114 O CYS A 8 -1.654 3.343 -9.090 1.00 0.00 O ATOM 115 CB CYS A 8 -2.218 2.402 -6.031 1.00 0.00 C ATOM 116 SG CYS A 8 -0.549 3.110 -6.095 1.00 0.00 S ATOM 0 H CYS A 8 -4.304 1.169 -6.493 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.315 3.759 -7.229 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.727 2.781 -5.145 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.137 1.321 -5.914 1.00 0.00 H new ATOM 121 N ILE A 9 -2.369 1.208 -9.089 1.00 0.00 N ATOM 122 CA ILE A 9 -1.641 0.808 -10.282 1.00 0.00 C ATOM 123 C ILE A 9 -1.890 1.822 -11.393 1.00 0.00 C ATOM 124 O ILE A 9 -3.035 2.120 -11.726 1.00 0.00 O ATOM 125 CB ILE A 9 -2.019 -0.613 -10.713 1.00 0.00 C ATOM 126 CG1 ILE A 9 -1.647 -1.583 -9.585 1.00 0.00 C ATOM 127 CG2 ILE A 9 -1.284 -0.993 -12.011 1.00 0.00 C ATOM 128 CD1 ILE A 9 -2.093 -3.004 -9.871 1.00 0.00 C ATOM 0 H ILE A 9 -2.941 0.462 -8.693 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.574 0.793 -10.060 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.091 -0.666 -10.905 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.567 -1.567 -9.438 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.101 -1.244 -8.654 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.563 -2.005 -12.304 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.560 -0.297 -12.803 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.207 -0.947 -11.846 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.805 -3.650 -9.041 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.176 -3.028 -9.991 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.619 -3.357 -10.787 1.00 0.00 H new ATOM 140 N GLY A 10 -0.821 2.391 -11.941 1.00 0.00 N ATOM 141 CA GLY A 10 -0.923 3.349 -13.029 1.00 0.00 C ATOM 142 C GLY A 10 -1.208 4.773 -12.543 1.00 0.00 C ATOM 143 O GLY A 10 -0.802 5.727 -13.205 1.00 0.00 O ATOM 0 H GLY A 10 0.136 2.200 -11.643 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.006 3.344 -13.599 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.716 3.037 -13.709 1.00 0.00 H new ATOM 147 N THR A 11 -1.857 4.947 -11.385 1.00 0.00 N ATOM 148 CA THR A 11 -1.841 6.230 -10.687 1.00 0.00 C ATOM 149 C THR A 11 -0.391 6.504 -10.268 1.00 0.00 C ATOM 150 O THR A 11 0.129 7.603 -10.448 1.00 0.00 O ATOM 151 CB THR A 11 -2.801 6.219 -9.485 1.00 0.00 C ATOM 152 OG1 THR A 11 -4.048 5.654 -9.852 1.00 0.00 O ATOM 153 CG2 THR A 11 -3.044 7.653 -9.005 1.00 0.00 C ATOM 0 H THR A 11 -2.395 4.218 -10.917 1.00 0.00 H new ATOM 0 HA THR A 11 -2.192 7.030 -11.339 1.00 0.00 H new ATOM 0 HB THR A 11 -2.349 5.624 -8.691 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.200 4.834 -9.337 1.00 0.00 H new ATOM 0 HG21 THR A 11 -3.724 7.641 -8.154 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.097 8.102 -8.706 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.484 8.238 -9.813 1.00 0.00 H new ATOM 161 N LYS A 12 0.277 5.453 -9.787 1.00 0.00 N ATOM 162 CA LYS A 12 1.717 5.272 -9.901 1.00 0.00 C ATOM 163 C LYS A 12 2.538 6.046 -8.862 1.00 0.00 C ATOM 164 O LYS A 12 3.337 5.435 -8.150 1.00 0.00 O ATOM 165 CB LYS A 12 2.202 5.565 -11.335 1.00 0.00 C ATOM 166 CG LYS A 12 3.550 4.878 -11.578 1.00 0.00 C ATOM 167 CD LYS A 12 4.628 5.805 -12.146 1.00 0.00 C ATOM 168 CE LYS A 12 6.023 5.197 -11.924 1.00 0.00 C ATOM 169 NZ LYS A 12 6.314 5.017 -10.486 1.00 0.00 N ATOM 0 H LYS A 12 -0.185 4.688 -9.296 1.00 0.00 H new ATOM 0 HA LYS A 12 1.896 4.220 -9.677 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.467 5.209 -12.057 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.300 6.640 -11.483 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.906 4.457 -10.638 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.403 4.045 -12.265 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.458 5.963 -13.211 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.568 6.781 -11.665 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.087 4.235 -12.432 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.778 5.844 -12.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.343 4.986 -10.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.912 5.812 -9.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.891 4.126 -10.155 1.00 0.00 H new ATOM 183 N ASP A 13 2.400 7.375 -8.836 1.00 0.00 N ATOM 184 CA ASP A 13 3.194 8.276 -8.010 1.00 0.00 C ATOM 185 C ASP A 13 2.280 9.311 -7.365 1.00 0.00 C ATOM 186 O ASP A 13 1.736 10.169 -8.060 1.00 0.00 O ATOM 187 CB ASP A 13 4.262 8.991 -8.855 1.00 0.00 C ATOM 188 CG ASP A 13 5.597 8.279 -8.799 1.00 0.00 C ATOM 189 OD1 ASP A 13 5.779 7.337 -9.596 1.00 0.00 O ATOM 190 OD2 ASP A 13 6.422 8.675 -7.953 1.00 0.00 O ATOM 0 H ASP A 13 1.711 7.863 -9.408 1.00 0.00 H new ATOM 0 HA ASP A 13 3.695 7.691 -7.239 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.926 9.051 -9.890 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.381 10.014 -8.499 1.00 0.00 H new ATOM 195 N ALA A 14 2.146 9.267 -6.039 1.00 0.00 N ATOM 196 CA ALA A 14 1.474 10.293 -5.264 1.00 0.00 C ATOM 197 C ALA A 14 1.892 10.163 -3.798 1.00 0.00 C ATOM 198 O ALA A 14 2.592 9.221 -3.424 1.00 0.00 O ATOM 199 CB ALA A 14 -0.046 10.236 -5.485 1.00 0.00 C ATOM 0 H ALA A 14 2.510 8.502 -5.471 1.00 0.00 H new ATOM 0 HA ALA A 14 1.776 11.285 -5.599 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.529 11.014 -4.894 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.266 10.393 -6.541 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.422 9.260 -5.177 1.00 0.00 H new ATOM 205 N SER A 15 1.527 11.156 -2.985 1.00 0.00 N ATOM 206 CA SER A 15 2.162 11.455 -1.708 1.00 0.00 C ATOM 207 C SER A 15 1.831 10.502 -0.554 1.00 0.00 C ATOM 208 O SER A 15 1.789 10.950 0.590 1.00 0.00 O ATOM 209 CB SER A 15 1.788 12.894 -1.337 1.00 0.00 C ATOM 210 OG SER A 15 2.200 13.761 -2.373 1.00 0.00 O ATOM 0 H SER A 15 0.759 11.790 -3.207 1.00 0.00 H new ATOM 0 HA SER A 15 3.234 11.321 -1.850 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.712 12.975 -1.185 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.265 13.176 -0.399 1.00 0.00 H new ATOM 0 HG SER A 15 3.073 14.147 -2.149 1.00 0.00 H new ATOM 216 N CYS A 16 1.674 9.199 -0.797 1.00 0.00 N ATOM 217 CA CYS A 16 1.757 8.231 0.289 1.00 0.00 C ATOM 218 C CYS A 16 3.219 8.164 0.743 1.00 0.00 C ATOM 219 O CYS A 16 3.521 8.348 1.921 1.00 0.00 O ATOM 220 CB CYS A 16 1.178 6.885 -0.096 1.00 0.00 C ATOM 221 SG CYS A 16 1.836 6.060 -1.568 1.00 0.00 S ATOM 0 H CYS A 16 1.492 8.799 -1.718 1.00 0.00 H new ATOM 0 HA CYS A 16 1.141 8.551 1.130 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.310 6.211 0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.105 7.012 -0.237 1.00 0.00 H new ATOM 226 N VAL A 17 4.134 7.962 -0.209 1.00 0.00 N ATOM 227 CA VAL A 17 5.569 7.790 0.005 1.00 0.00 C ATOM 228 C VAL A 17 6.162 8.724 1.072 1.00 0.00 C ATOM 229 O VAL A 17 6.998 8.307 1.870 1.00 0.00 O ATOM 230 CB VAL A 17 6.295 7.879 -1.351 1.00 0.00 C ATOM 231 CG1 VAL A 17 6.180 9.260 -2.016 1.00 0.00 C ATOM 232 CG2 VAL A 17 7.770 7.473 -1.227 1.00 0.00 C ATOM 0 H VAL A 17 3.880 7.912 -1.196 1.00 0.00 H new ATOM 0 HA VAL A 17 5.728 6.797 0.426 1.00 0.00 H new ATOM 0 HB VAL A 17 5.784 7.169 -2.002 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.714 9.252 -2.966 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.130 9.493 -2.192 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.615 10.016 -1.362 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.251 7.548 -2.202 1.00 0.00 H new ATOM 0 HG22 VAL A 17 8.272 8.137 -0.523 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.836 6.446 -0.868 1.00 0.00 H new ATOM 242 N GLU A 18 5.726 9.984 1.096 1.00 0.00 N ATOM 243 CA GLU A 18 6.247 11.004 1.988 1.00 0.00 C ATOM 244 C GLU A 18 6.038 10.678 3.475 1.00 0.00 C ATOM 245 O GLU A 18 6.826 11.129 4.306 1.00 0.00 O ATOM 246 CB GLU A 18 5.590 12.347 1.633 1.00 0.00 C ATOM 247 CG GLU A 18 5.894 12.780 0.188 1.00 0.00 C ATOM 248 CD GLU A 18 5.176 14.071 -0.183 1.00 0.00 C ATOM 249 OE1 GLU A 18 5.236 15.013 0.635 1.00 0.00 O ATOM 250 OE2 GLU A 18 4.563 14.086 -1.274 1.00 0.00 O ATOM 0 H GLU A 18 4.986 10.324 0.482 1.00 0.00 H new ATOM 0 HA GLU A 18 7.327 11.052 1.845 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.511 12.268 1.767 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.942 13.115 2.322 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.969 12.916 0.069 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.594 11.988 -0.499 1.00 0.00 H new ATOM 257 N VAL A 19 4.947 9.990 3.840 1.00 0.00 N ATOM 258 CA VAL A 19 4.394 10.132 5.189 1.00 0.00 C ATOM 259 C VAL A 19 4.829 9.056 6.192 1.00 0.00 C ATOM 260 O VAL A 19 4.709 9.285 7.394 1.00 0.00 O ATOM 261 CB VAL A 19 2.860 10.282 5.144 1.00 0.00 C ATOM 262 CG1 VAL A 19 2.442 11.319 4.093 1.00 0.00 C ATOM 263 CG2 VAL A 19 2.100 8.965 4.922 1.00 0.00 C ATOM 0 H VAL A 19 4.441 9.344 3.234 1.00 0.00 H new ATOM 0 HA VAL A 19 4.832 11.052 5.578 1.00 0.00 H new ATOM 0 HB VAL A 19 2.577 10.628 6.138 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.356 11.407 4.080 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.881 12.285 4.341 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.792 11.003 3.110 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.028 9.162 4.904 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.404 8.525 3.972 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.328 8.272 5.732 1.00 0.00 H new ATOM 273 N CYS A 20 5.247 7.867 5.741 1.00 0.00 N ATOM 274 CA CYS A 20 5.253 6.689 6.609 1.00 0.00 C ATOM 275 C CYS A 20 6.203 6.816 7.815 1.00 0.00 C ATOM 276 O CYS A 20 7.419 6.876 7.631 1.00 0.00 O ATOM 277 CB CYS A 20 5.528 5.436 5.816 1.00 0.00 C ATOM 278 SG CYS A 20 5.401 3.878 6.737 1.00 0.00 S ATOM 0 H CYS A 20 5.581 7.698 4.792 1.00 0.00 H new ATOM 0 HA CYS A 20 4.251 6.618 7.033 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.832 5.399 4.978 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.531 5.507 5.395 1.00 0.00 H new ATOM 283 N PRO A 21 5.681 6.803 9.061 1.00 0.00 N ATOM 284 CA PRO A 21 6.488 6.850 10.275 1.00 0.00 C ATOM 285 C PRO A 21 7.594 5.795 10.329 1.00 0.00 C ATOM 286 O PRO A 21 8.606 6.014 10.989 1.00 0.00 O ATOM 287 CB PRO A 21 5.514 6.640 11.438 1.00 0.00 C ATOM 288 CG PRO A 21 4.188 7.151 10.889 1.00 0.00 C ATOM 289 CD PRO A 21 4.267 6.774 9.411 1.00 0.00 C ATOM 0 HA PRO A 21 7.007 7.807 10.317 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.452 5.590 11.725 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.822 7.195 12.324 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.338 6.680 11.382 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.081 8.227 11.027 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.843 5.785 9.238 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.700 7.475 8.799 1.00 0.00 H new ATOM 297 N VAL A 22 7.378 4.642 9.684 1.00 0.00 N ATOM 298 CA VAL A 22 8.335 3.544 9.641 1.00 0.00 C ATOM 299 C VAL A 22 8.837 3.319 8.213 1.00 0.00 C ATOM 300 O VAL A 22 9.173 2.187 7.863 1.00 0.00 O ATOM 301 CB VAL A 22 7.715 2.279 10.270 1.00 0.00 C ATOM 302 CG1 VAL A 22 7.508 2.490 11.774 1.00 0.00 C ATOM 303 CG2 VAL A 22 6.384 1.874 9.620 1.00 0.00 C ATOM 0 H VAL A 22 6.518 4.449 9.171 1.00 0.00 H new ATOM 0 HA VAL A 22 9.212 3.800 10.236 1.00 0.00 H new ATOM 0 HB VAL A 22 8.419 1.465 10.094 1.00 0.00 H new ATOM 0 HG11 VAL A 22 7.070 1.592 12.210 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.468 2.693 12.248 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.838 3.335 11.934 1.00 0.00 H new ATOM 0 HG21 VAL A 22 5.999 0.978 10.107 1.00 0.00 H new ATOM 0 HG22 VAL A 22 5.664 2.685 9.731 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.543 1.672 8.561 1.00 0.00 H new ATOM 313 N ASP A 23 8.876 4.382 7.397 1.00 0.00 N ATOM 314 CA ASP A 23 9.579 4.473 6.116 1.00 0.00 C ATOM 315 C ASP A 23 8.923 3.691 4.975 1.00 0.00 C ATOM 316 O ASP A 23 8.879 4.175 3.846 1.00 0.00 O ATOM 317 CB ASP A 23 11.062 4.078 6.247 1.00 0.00 C ATOM 318 CG ASP A 23 11.827 4.957 7.226 1.00 0.00 C ATOM 319 OD1 ASP A 23 12.315 6.016 6.777 1.00 0.00 O ATOM 320 OD2 ASP A 23 11.928 4.542 8.401 1.00 0.00 O ATOM 0 H ASP A 23 8.390 5.248 7.629 1.00 0.00 H new ATOM 0 HA ASP A 23 9.510 5.526 5.843 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.128 3.039 6.571 1.00 0.00 H new ATOM 0 HB3 ASP A 23 11.536 4.137 5.267 1.00 0.00 H new ATOM 325 N CYS A 24 8.498 2.451 5.225 1.00 0.00 N ATOM 326 CA CYS A 24 8.297 1.445 4.194 1.00 0.00 C ATOM 327 C CYS A 24 7.004 1.622 3.396 1.00 0.00 C ATOM 328 O CYS A 24 6.109 0.781 3.438 1.00 0.00 O ATOM 329 CB CYS A 24 8.422 0.047 4.800 1.00 0.00 C ATOM 330 SG CYS A 24 8.549 -1.132 3.440 1.00 0.00 S ATOM 0 H CYS A 24 8.282 2.118 6.165 1.00 0.00 H new ATOM 0 HA CYS A 24 9.088 1.580 3.456 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.301 -0.014 5.442 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.556 -0.179 5.422 1.00 0.00 H new ATOM 0 HG CYS A 24 9.072 -2.240 3.874 1.00 0.00 H new ATOM 336 N ILE A 25 6.956 2.683 2.591 1.00 0.00 N ATOM 337 CA ILE A 25 6.309 2.682 1.291 1.00 0.00 C ATOM 338 C ILE A 25 7.483 2.713 0.310 1.00 0.00 C ATOM 339 O ILE A 25 8.159 3.735 0.209 1.00 0.00 O ATOM 340 CB ILE A 25 5.411 3.922 1.124 1.00 0.00 C ATOM 341 CG1 ILE A 25 4.202 3.911 2.080 1.00 0.00 C ATOM 342 CG2 ILE A 25 4.909 4.035 -0.323 1.00 0.00 C ATOM 343 CD1 ILE A 25 3.794 5.317 2.505 1.00 0.00 C ATOM 0 H ILE A 25 7.375 3.581 2.834 1.00 0.00 H new ATOM 0 HA ILE A 25 5.655 1.824 1.140 1.00 0.00 H new ATOM 0 HB ILE A 25 6.028 4.785 1.373 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.359 3.421 1.592 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.445 3.322 2.964 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.276 4.917 -0.421 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.761 4.123 -0.998 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.333 3.145 -0.579 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.938 5.260 3.178 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.627 5.798 3.017 1.00 0.00 H new ATOM 0 HD13 ILE A 25 3.524 5.900 1.624 1.00 0.00 H new ATOM 355 N HIS A 26 7.781 1.594 -0.351 1.00 0.00 N ATOM 356 CA HIS A 26 8.878 1.459 -1.287 1.00 0.00 C ATOM 357 C HIS A 26 8.314 1.313 -2.704 1.00 0.00 C ATOM 358 O HIS A 26 7.115 1.463 -2.902 1.00 0.00 O ATOM 359 CB HIS A 26 9.731 0.277 -0.826 1.00 0.00 C ATOM 360 CG HIS A 26 9.499 -1.008 -1.569 1.00 0.00 C ATOM 361 ND1 HIS A 26 10.335 -1.538 -2.525 1.00 0.00 N ATOM 362 CD2 HIS A 26 8.392 -1.804 -1.486 1.00 0.00 C ATOM 363 CE1 HIS A 26 9.761 -2.670 -2.968 1.00 0.00 C ATOM 364 NE2 HIS A 26 8.581 -2.875 -2.360 1.00 0.00 N ATOM 0 H HIS A 26 7.244 0.734 -0.240 1.00 0.00 H new ATOM 0 HA HIS A 26 9.522 2.338 -1.313 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.782 0.549 -0.922 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.542 0.105 0.234 1.00 0.00 H new ATOM 0 HD1 HIS A 26 11.223 -1.146 -2.838 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.529 -1.635 -0.859 1.00 0.00 H new ATOM 0 HE1 HIS A 26 10.190 -3.325 -3.711 1.00 0.00 H new ATOM 372 N GLU A 27 9.149 1.019 -3.697 1.00 0.00 N ATOM 373 CA GLU A 27 8.827 1.079 -5.103 1.00 0.00 C ATOM 374 C GLU A 27 8.755 -0.314 -5.714 1.00 0.00 C ATOM 375 O GLU A 27 9.641 -1.134 -5.480 1.00 0.00 O ATOM 376 CB GLU A 27 9.896 1.916 -5.827 1.00 0.00 C ATOM 377 CG GLU A 27 10.714 2.882 -4.953 1.00 0.00 C ATOM 378 CD GLU A 27 11.950 2.228 -4.319 1.00 0.00 C ATOM 379 OE1 GLU A 27 11.770 1.256 -3.548 1.00 0.00 O ATOM 380 OE2 GLU A 27 13.060 2.704 -4.634 1.00 0.00 O ATOM 0 H GLU A 27 10.109 0.720 -3.526 1.00 0.00 H new ATOM 0 HA GLU A 27 7.847 1.543 -5.218 1.00 0.00 H new ATOM 0 HB2 GLU A 27 10.587 1.234 -6.322 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.405 2.495 -6.609 1.00 0.00 H new ATOM 0 HG2 GLU A 27 11.031 3.730 -5.560 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.075 3.276 -4.163 1.00 0.00 H new ATOM 387 N GLY A 28 7.734 -0.567 -6.536 1.00 0.00 N ATOM 388 CA GLY A 28 7.728 -1.736 -7.405 1.00 0.00 C ATOM 389 C GLY A 28 7.798 -1.333 -8.870 1.00 0.00 C ATOM 390 O GLY A 28 8.441 -0.348 -9.223 1.00 0.00 O ATOM 0 H GLY A 28 6.905 0.022 -6.615 1.00 0.00 H new ATOM 0 HA2 GLY A 28 8.574 -2.378 -7.161 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.824 -2.319 -7.228 1.00 0.00 H new ATOM 394 N GLU A 29 7.149 -2.129 -9.719 1.00 0.00 N ATOM 395 CA GLU A 29 7.230 -2.059 -11.159 1.00 0.00 C ATOM 396 C GLU A 29 6.748 -0.698 -11.657 1.00 0.00 C ATOM 397 O GLU A 29 7.494 0.063 -12.270 1.00 0.00 O ATOM 398 CB GLU A 29 6.369 -3.196 -11.729 1.00 0.00 C ATOM 399 CG GLU A 29 6.839 -4.595 -11.286 1.00 0.00 C ATOM 400 CD GLU A 29 6.193 -5.104 -10.001 1.00 0.00 C ATOM 401 OE1 GLU A 29 5.609 -4.290 -9.250 1.00 0.00 O ATOM 402 OE2 GLU A 29 6.279 -6.324 -9.748 1.00 0.00 O ATOM 0 H GLU A 29 6.527 -2.870 -9.397 1.00 0.00 H new ATOM 0 HA GLU A 29 8.262 -2.172 -11.491 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.335 -3.052 -11.416 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.383 -3.143 -12.818 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.632 -5.304 -12.087 1.00 0.00 H new ATOM 0 HG3 GLU A 29 7.920 -4.575 -11.150 1.00 0.00 H new ATOM 409 N ASP A 30 5.469 -0.434 -11.402 1.00 0.00 N ATOM 410 CA ASP A 30 4.782 0.793 -11.737 1.00 0.00 C ATOM 411 C ASP A 30 4.614 1.572 -10.435 1.00 0.00 C ATOM 412 O ASP A 30 5.316 2.552 -10.179 1.00 0.00 O ATOM 413 CB ASP A 30 3.448 0.395 -12.386 1.00 0.00 C ATOM 414 CG ASP A 30 2.496 1.568 -12.511 1.00 0.00 C ATOM 415 OD1 ASP A 30 1.749 1.785 -11.533 1.00 0.00 O ATOM 416 OD2 ASP A 30 2.535 2.228 -13.567 1.00 0.00 O ATOM 0 H ASP A 30 4.862 -1.107 -10.934 1.00 0.00 H new ATOM 0 HA ASP A 30 5.318 1.429 -12.442 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.638 -0.023 -13.375 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.978 -0.390 -11.793 1.00 0.00 H new ATOM 421 N GLN A 31 3.693 1.092 -9.606 1.00 0.00 N ATOM 422 CA GLN A 31 3.277 1.725 -8.367 1.00 0.00 C ATOM 423 C GLN A 31 4.282 1.478 -7.243 1.00 0.00 C ATOM 424 O GLN A 31 5.184 0.640 -7.340 1.00 0.00 O ATOM 425 CB GLN A 31 1.872 1.235 -7.971 1.00 0.00 C ATOM 426 CG GLN A 31 1.745 -0.289 -8.113 1.00 0.00 C ATOM 427 CD GLN A 31 0.745 -0.936 -7.160 1.00 0.00 C ATOM 428 OE1 GLN A 31 -0.376 -0.278 -6.901 1.00 0.00 O flip ATOM 429 NE2 GLN A 31 0.964 -2.045 -6.680 1.00 0.00 N flip ATOM 0 H GLN A 31 3.199 0.218 -9.789 1.00 0.00 H new ATOM 0 HA GLN A 31 3.240 2.802 -8.531 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.662 1.524 -6.941 1.00 0.00 H new ATOM 0 HB3 GLN A 31 1.126 1.723 -8.598 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.453 -0.522 -9.137 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.725 -0.738 -7.950 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.835 -2.531 -6.895 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.275 -2.480 -6.066 1.00 0.00 H new ATOM 438 N TYR A 32 4.080 2.204 -6.146 1.00 0.00 N ATOM 439 CA TYR A 32 4.730 1.909 -4.888 1.00 0.00 C ATOM 440 C TYR A 32 4.047 0.718 -4.214 1.00 0.00 C ATOM 441 O TYR A 32 2.903 0.396 -4.523 1.00 0.00 O ATOM 442 CB TYR A 32 4.672 3.146 -3.983 1.00 0.00 C ATOM 443 CG TYR A 32 5.388 4.377 -4.515 1.00 0.00 C ATOM 444 CD1 TYR A 32 6.774 4.338 -4.741 1.00 0.00 C ATOM 445 CD2 TYR A 32 4.695 5.590 -4.694 1.00 0.00 C ATOM 446 CE1 TYR A 32 7.452 5.473 -5.209 1.00 0.00 C ATOM 447 CE2 TYR A 32 5.383 6.742 -5.117 1.00 0.00 C ATOM 448 CZ TYR A 32 6.759 6.677 -5.395 1.00 0.00 C ATOM 449 OH TYR A 32 7.456 7.792 -5.740 1.00 0.00 O ATOM 0 H TYR A 32 3.459 3.012 -6.112 1.00 0.00 H new ATOM 0 HA TYR A 32 5.773 1.650 -5.068 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.626 3.401 -3.811 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.101 2.887 -3.015 1.00 0.00 H new ATOM 0 HD1 TYR A 32 7.322 3.427 -4.553 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.632 5.636 -4.506 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.509 5.419 -5.426 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.853 7.677 -5.228 1.00 0.00 H new ATOM 0 HH TYR A 32 7.330 7.974 -6.695 1.00 0.00 H new ATOM 459 N TYR A 33 4.769 0.063 -3.304 1.00 0.00 N ATOM 460 CA TYR A 33 4.286 -1.006 -2.437 1.00 0.00 C ATOM 461 C TYR A 33 4.618 -0.626 -0.995 1.00 0.00 C ATOM 462 O TYR A 33 5.365 0.317 -0.749 1.00 0.00 O ATOM 463 CB TYR A 33 4.987 -2.335 -2.745 1.00 0.00 C ATOM 464 CG TYR A 33 4.665 -2.926 -4.103 1.00 0.00 C ATOM 465 CD1 TYR A 33 4.911 -2.198 -5.278 1.00 0.00 C ATOM 466 CD2 TYR A 33 4.031 -4.176 -4.190 1.00 0.00 C ATOM 467 CE1 TYR A 33 4.409 -2.648 -6.506 1.00 0.00 C ATOM 468 CE2 TYR A 33 3.538 -4.638 -5.419 1.00 0.00 C ATOM 469 CZ TYR A 33 3.724 -3.871 -6.580 1.00 0.00 C ATOM 470 OH TYR A 33 3.515 -4.468 -7.787 1.00 0.00 O ATOM 0 H TYR A 33 5.754 0.276 -3.146 1.00 0.00 H new ATOM 0 HA TYR A 33 3.215 -1.129 -2.595 1.00 0.00 H new ATOM 0 HB2 TYR A 33 6.064 -2.185 -2.676 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.716 -3.059 -1.976 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.490 -1.287 -5.235 1.00 0.00 H new ATOM 0 HD2 TYR A 33 3.922 -4.785 -3.305 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.549 -2.053 -7.397 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.016 -5.582 -5.472 1.00 0.00 H new ATOM 0 HH TYR A 33 4.048 -4.014 -8.473 1.00 0.00 H new ATOM 480 N ILE A 34 4.118 -1.409 -0.045 1.00 0.00 N ATOM 481 CA ILE A 34 4.361 -1.274 1.389 1.00 0.00 C ATOM 482 C ILE A 34 4.763 -2.665 1.869 1.00 0.00 C ATOM 483 O ILE A 34 4.256 -3.632 1.313 1.00 0.00 O ATOM 484 CB ILE A 34 3.049 -0.808 2.056 1.00 0.00 C ATOM 485 CG1 ILE A 34 2.767 0.666 1.715 1.00 0.00 C ATOM 486 CG2 ILE A 34 3.041 -0.988 3.584 1.00 0.00 C ATOM 487 CD1 ILE A 34 1.269 0.951 1.595 1.00 0.00 C ATOM 0 H ILE A 34 3.503 -2.193 -0.263 1.00 0.00 H new ATOM 0 HA ILE A 34 5.138 -0.549 1.632 1.00 0.00 H new ATOM 0 HB ILE A 34 2.264 -1.448 1.653 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.197 1.305 2.486 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.261 0.922 0.778 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.090 -0.640 3.986 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.174 -2.042 3.827 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.854 -0.409 4.023 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.117 2.003 1.354 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.843 0.332 0.805 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.778 0.721 2.541 1.00 0.00 H new ATOM 499 N ASP A 35 5.626 -2.808 2.883 1.00 0.00 N ATOM 500 CA ASP A 35 5.734 -4.070 3.603 1.00 0.00 C ATOM 501 C ASP A 35 4.760 -4.038 4.785 1.00 0.00 C ATOM 502 O ASP A 35 5.024 -3.344 5.772 1.00 0.00 O ATOM 503 CB ASP A 35 7.156 -4.390 4.069 1.00 0.00 C ATOM 504 CG ASP A 35 7.221 -5.770 4.738 1.00 0.00 C ATOM 505 OD1 ASP A 35 6.157 -6.395 4.968 1.00 0.00 O ATOM 506 OD2 ASP A 35 8.335 -6.290 4.967 1.00 0.00 O ATOM 0 H ASP A 35 6.249 -2.072 3.215 1.00 0.00 H new ATOM 0 HA ASP A 35 5.474 -4.873 2.914 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.836 -4.363 3.217 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.493 -3.626 4.770 1.00 0.00 H new ATOM 511 N PRO A 36 3.633 -4.763 4.719 1.00 0.00 N ATOM 512 CA PRO A 36 2.640 -4.728 5.775 1.00 0.00 C ATOM 513 C PRO A 36 3.202 -5.214 7.107 1.00 0.00 C ATOM 514 O PRO A 36 2.673 -4.854 8.152 1.00 0.00 O ATOM 515 CB PRO A 36 1.498 -5.627 5.298 1.00 0.00 C ATOM 516 CG PRO A 36 2.181 -6.592 4.339 1.00 0.00 C ATOM 517 CD PRO A 36 3.250 -5.718 3.691 1.00 0.00 C ATOM 0 HA PRO A 36 2.304 -3.707 5.958 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.027 -6.153 6.129 1.00 0.00 H new ATOM 0 HB3 PRO A 36 0.716 -5.053 4.800 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.616 -7.443 4.862 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.484 -6.993 3.603 1.00 0.00 H new ATOM 0 HD2 PRO A 36 4.104 -6.314 3.368 1.00 0.00 H new ATOM 0 HD3 PRO A 36 2.863 -5.211 2.807 1.00 0.00 H new ATOM 525 N ASP A 37 4.260 -6.028 7.110 1.00 0.00 N ATOM 526 CA ASP A 37 4.811 -6.526 8.336 1.00 0.00 C ATOM 527 C ASP A 37 5.625 -5.434 9.040 1.00 0.00 C ATOM 528 O ASP A 37 5.822 -5.497 10.252 1.00 0.00 O ATOM 529 CB ASP A 37 5.629 -7.737 7.969 1.00 0.00 C ATOM 530 CG ASP A 37 4.839 -8.885 7.345 1.00 0.00 C ATOM 531 OD1 ASP A 37 3.598 -8.956 7.507 1.00 0.00 O ATOM 532 OD2 ASP A 37 5.506 -9.679 6.648 1.00 0.00 O ATOM 0 H ASP A 37 4.740 -6.346 6.268 1.00 0.00 H new ATOM 0 HA ASP A 37 4.040 -6.812 9.051 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.409 -7.432 7.272 1.00 0.00 H new ATOM 0 HB3 ASP A 37 6.128 -8.105 8.865 1.00 0.00 H new ATOM 537 N VAL A 38 6.100 -4.433 8.287 1.00 0.00 N ATOM 538 CA VAL A 38 6.754 -3.258 8.843 1.00 0.00 C ATOM 539 C VAL A 38 5.698 -2.273 9.348 1.00 0.00 C ATOM 540 O VAL A 38 5.834 -1.730 10.443 1.00 0.00 O ATOM 541 CB VAL A 38 7.676 -2.615 7.790 1.00 0.00 C ATOM 542 CG1 VAL A 38 8.137 -1.221 8.233 1.00 0.00 C ATOM 543 CG2 VAL A 38 8.892 -3.513 7.530 1.00 0.00 C ATOM 0 H VAL A 38 6.037 -4.423 7.269 1.00 0.00 H new ATOM 0 HA VAL A 38 7.376 -3.550 9.689 1.00 0.00 H new ATOM 0 HB VAL A 38 7.107 -2.507 6.867 1.00 0.00 H new ATOM 0 HG11 VAL A 38 8.786 -0.793 7.469 1.00 0.00 H new ATOM 0 HG12 VAL A 38 7.268 -0.578 8.373 1.00 0.00 H new ATOM 0 HG13 VAL A 38 8.685 -1.300 9.172 1.00 0.00 H new ATOM 0 HG21 VAL A 38 9.536 -3.047 6.784 1.00 0.00 H new ATOM 0 HG22 VAL A 38 9.450 -3.648 8.457 1.00 0.00 H new ATOM 0 HG23 VAL A 38 8.556 -4.483 7.164 1.00 0.00 H new ATOM 553 N CYS A 39 4.677 -2.000 8.527 1.00 0.00 N ATOM 554 CA CYS A 39 3.629 -1.039 8.847 1.00 0.00 C ATOM 555 C CYS A 39 3.032 -1.292 10.241 1.00 0.00 C ATOM 556 O CYS A 39 2.534 -2.375 10.536 1.00 0.00 O ATOM 557 CB CYS A 39 2.567 -1.109 7.787 1.00 0.00 C ATOM 558 SG CYS A 39 1.088 -0.110 8.096 1.00 0.00 S ATOM 0 H CYS A 39 4.559 -2.446 7.617 1.00 0.00 H new ATOM 0 HA CYS A 39 4.061 -0.039 8.868 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.004 -0.796 6.839 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.263 -2.149 7.670 1.00 0.00 H new ATOM 563 N ILE A 40 3.051 -0.266 11.097 1.00 0.00 N ATOM 564 CA ILE A 40 2.571 -0.339 12.477 1.00 0.00 C ATOM 565 C ILE A 40 1.044 -0.170 12.600 1.00 0.00 C ATOM 566 O ILE A 40 0.540 0.087 13.689 1.00 0.00 O ATOM 567 CB ILE A 40 3.334 0.685 13.332 1.00 0.00 C ATOM 568 CG1 ILE A 40 3.216 2.118 12.784 1.00 0.00 C ATOM 569 CG2 ILE A 40 4.809 0.281 13.461 1.00 0.00 C ATOM 570 CD1 ILE A 40 2.539 3.027 13.807 1.00 0.00 C ATOM 0 H ILE A 40 3.408 0.655 10.844 1.00 0.00 H new ATOM 0 HA ILE A 40 2.773 -1.343 12.850 1.00 0.00 H new ATOM 0 HB ILE A 40 2.872 0.683 14.319 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.206 2.505 12.544 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.643 2.113 11.857 1.00 0.00 H new ATOM 0 HG21 ILE A 40 5.336 1.016 14.069 1.00 0.00 H new ATOM 0 HG22 ILE A 40 4.878 -0.698 13.935 1.00 0.00 H new ATOM 0 HG23 ILE A 40 5.262 0.238 12.471 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.464 4.037 13.403 1.00 0.00 H new ATOM 0 HD12 ILE A 40 1.541 2.648 14.026 1.00 0.00 H new ATOM 0 HD13 ILE A 40 3.129 3.046 14.723 1.00 0.00 H new ATOM 582 N ASP A 41 0.319 -0.314 11.488 1.00 0.00 N ATOM 583 CA ASP A 41 -1.132 -0.190 11.375 1.00 0.00 C ATOM 584 C ASP A 41 -1.580 1.201 11.838 1.00 0.00 C ATOM 585 O ASP A 41 -2.354 1.360 12.779 1.00 0.00 O ATOM 586 CB ASP A 41 -1.865 -1.362 12.055 1.00 0.00 C ATOM 587 CG ASP A 41 -3.238 -1.604 11.430 1.00 0.00 C ATOM 588 OD1 ASP A 41 -4.207 -0.929 11.831 1.00 0.00 O ATOM 589 OD2 ASP A 41 -3.303 -2.444 10.501 1.00 0.00 O ATOM 0 H ASP A 41 0.756 -0.533 10.593 1.00 0.00 H new ATOM 0 HA ASP A 41 -1.420 -0.269 10.327 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.262 -2.266 11.972 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.980 -1.152 13.118 1.00 0.00 H new ATOM 594 N CYS A 42 -1.060 2.223 11.148 1.00 0.00 N ATOM 595 CA CYS A 42 -1.245 3.624 11.513 1.00 0.00 C ATOM 596 C CYS A 42 -2.374 4.316 10.731 1.00 0.00 C ATOM 597 O CYS A 42 -2.913 5.325 11.182 1.00 0.00 O ATOM 598 CB CYS A 42 0.065 4.365 11.404 1.00 0.00 C ATOM 599 SG CYS A 42 0.391 5.259 9.866 1.00 0.00 S ATOM 0 H CYS A 42 -0.492 2.094 10.310 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.571 3.648 12.553 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.117 5.079 12.226 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.871 3.647 11.554 1.00 0.00 H new ATOM 604 N GLY A 43 -2.729 3.811 9.545 1.00 0.00 N ATOM 605 CA GLY A 43 -3.854 4.311 8.757 1.00 0.00 C ATOM 606 C GLY A 43 -3.569 5.604 7.980 1.00 0.00 C ATOM 607 O GLY A 43 -4.199 5.853 6.954 1.00 0.00 O ATOM 0 H GLY A 43 -2.236 3.035 9.103 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.157 3.538 8.051 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -4.699 4.483 9.424 1.00 0.00 H new ATOM 611 N ALA A 44 -2.645 6.444 8.463 1.00 0.00 N ATOM 612 CA ALA A 44 -2.414 7.790 7.942 1.00 0.00 C ATOM 613 C ALA A 44 -2.275 7.828 6.416 1.00 0.00 C ATOM 614 O ALA A 44 -2.880 8.668 5.753 1.00 0.00 O ATOM 615 CB ALA A 44 -1.172 8.390 8.608 1.00 0.00 C ATOM 0 H ALA A 44 -2.029 6.200 9.239 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.294 8.387 8.184 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.000 9.394 8.219 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.325 8.440 9.686 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.306 7.764 8.393 1.00 0.00 H new ATOM 621 N CYS A 45 -1.469 6.922 5.860 1.00 0.00 N ATOM 622 CA CYS A 45 -1.218 6.879 4.430 1.00 0.00 C ATOM 623 C CYS A 45 -2.520 6.695 3.640 1.00 0.00 C ATOM 624 O CYS A 45 -2.761 7.456 2.711 1.00 0.00 O ATOM 625 CB CYS A 45 -0.147 5.869 4.103 1.00 0.00 C ATOM 626 SG CYS A 45 -0.479 4.166 4.605 1.00 0.00 S ATOM 0 H CYS A 45 -0.977 6.203 6.391 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.823 7.843 4.110 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.020 5.883 3.026 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.782 6.190 4.573 1.00 0.00 H new ATOM 631 N GLU A 46 -3.401 5.769 4.032 1.00 0.00 N ATOM 632 CA GLU A 46 -4.706 5.609 3.382 1.00 0.00 C ATOM 633 C GLU A 46 -5.496 6.917 3.435 1.00 0.00 C ATOM 634 O GLU A 46 -6.103 7.329 2.448 1.00 0.00 O ATOM 635 CB GLU A 46 -5.484 4.453 4.036 1.00 0.00 C ATOM 636 CG GLU A 46 -6.946 4.275 3.576 1.00 0.00 C ATOM 637 CD GLU A 46 -7.162 3.888 2.114 1.00 0.00 C ATOM 638 OE1 GLU A 46 -6.226 4.013 1.296 1.00 0.00 O ATOM 639 OE2 GLU A 46 -8.305 3.480 1.820 1.00 0.00 O ATOM 0 H GLU A 46 -3.233 5.117 4.798 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.552 5.361 2.332 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -4.947 3.524 3.841 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.480 4.603 5.116 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.409 3.512 4.202 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.478 5.208 3.763 1.00 0.00 H new ATOM 646 N ALA A 47 -5.488 7.586 4.592 1.00 0.00 N ATOM 647 CA ALA A 47 -6.177 8.863 4.718 1.00 0.00 C ATOM 648 C ALA A 47 -5.621 9.891 3.726 1.00 0.00 C ATOM 649 O ALA A 47 -6.373 10.718 3.215 1.00 0.00 O ATOM 650 CB ALA A 47 -6.105 9.386 6.155 1.00 0.00 C ATOM 0 H ALA A 47 -5.019 7.267 5.439 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.227 8.702 4.474 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.627 10.341 6.221 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.575 8.668 6.827 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.062 9.522 6.441 1.00 0.00 H new ATOM 656 N VAL A 48 -4.307 9.870 3.475 1.00 0.00 N ATOM 657 CA VAL A 48 -3.654 10.820 2.595 1.00 0.00 C ATOM 658 C VAL A 48 -3.813 10.427 1.118 1.00 0.00 C ATOM 659 O VAL A 48 -3.895 11.311 0.267 1.00 0.00 O ATOM 660 CB VAL A 48 -2.202 11.017 3.060 1.00 0.00 C ATOM 661 CG1 VAL A 48 -1.155 10.459 2.096 1.00 0.00 C ATOM 662 CG2 VAL A 48 -1.927 12.483 3.396 1.00 0.00 C ATOM 0 H VAL A 48 -3.671 9.185 3.884 1.00 0.00 H new ATOM 0 HA VAL A 48 -4.140 11.793 2.660 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.100 10.424 3.969 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.158 10.639 2.498 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.309 9.387 1.973 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.251 10.953 1.129 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -0.893 12.594 3.722 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -2.096 13.097 2.511 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -2.596 12.805 4.194 1.00 0.00 H new ATOM 672 N CYS A 49 -3.828 9.122 0.812 1.00 0.00 N ATOM 673 CA CYS A 49 -3.887 8.591 -0.545 1.00 0.00 C ATOM 674 C CYS A 49 -5.079 9.221 -1.284 1.00 0.00 C ATOM 675 O CYS A 49 -6.223 8.966 -0.901 1.00 0.00 O ATOM 676 CB CYS A 49 -4.004 7.082 -0.529 1.00 0.00 C ATOM 677 SG CYS A 49 -4.161 6.363 -2.184 1.00 0.00 S ATOM 0 H CYS A 49 -3.798 8.393 1.525 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.965 8.844 -1.068 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.127 6.661 -0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.870 6.797 0.068 1.00 0.00 H new ATOM 682 N PRO A 50 -4.859 10.049 -2.324 1.00 0.00 N ATOM 683 CA PRO A 50 -5.926 10.769 -3.008 1.00 0.00 C ATOM 684 C PRO A 50 -7.058 9.858 -3.484 1.00 0.00 C ATOM 685 O PRO A 50 -8.219 10.264 -3.501 1.00 0.00 O ATOM 686 CB PRO A 50 -5.261 11.476 -4.194 1.00 0.00 C ATOM 687 CG PRO A 50 -3.819 11.666 -3.730 1.00 0.00 C ATOM 688 CD PRO A 50 -3.564 10.426 -2.873 1.00 0.00 C ATOM 0 HA PRO A 50 -6.401 11.470 -2.321 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -5.315 10.875 -5.102 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -5.741 12.429 -4.414 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -3.129 11.723 -4.572 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -3.698 12.585 -3.156 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -3.143 9.618 -3.471 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.850 10.640 -2.078 1.00 0.00 H new ATOM 696 N VAL A 51 -6.710 8.640 -3.905 1.00 0.00 N ATOM 697 CA VAL A 51 -7.665 7.650 -4.375 1.00 0.00 C ATOM 698 C VAL A 51 -8.247 6.860 -3.195 1.00 0.00 C ATOM 699 O VAL A 51 -9.334 6.300 -3.319 1.00 0.00 O ATOM 700 CB VAL A 51 -6.969 6.729 -5.399 1.00 0.00 C ATOM 701 CG1 VAL A 51 -7.959 5.743 -6.034 1.00 0.00 C ATOM 702 CG2 VAL A 51 -6.322 7.551 -6.524 1.00 0.00 C ATOM 0 H VAL A 51 -5.743 8.315 -3.927 1.00 0.00 H new ATOM 0 HA VAL A 51 -8.502 8.145 -4.867 1.00 0.00 H new ATOM 0 HB VAL A 51 -6.205 6.175 -4.853 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -7.434 5.110 -6.750 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -8.402 5.121 -5.256 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -8.745 6.297 -6.547 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -5.838 6.879 -7.233 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -7.089 8.130 -7.038 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -5.580 8.227 -6.100 1.00 0.00 H new ATOM 712 N SER A 52 -7.517 6.789 -2.074 1.00 0.00 N ATOM 713 CA SER A 52 -7.760 5.864 -0.978 1.00 0.00 C ATOM 714 C SER A 52 -7.756 4.434 -1.519 1.00 0.00 C ATOM 715 O SER A 52 -8.806 3.859 -1.800 1.00 0.00 O ATOM 716 CB SER A 52 -9.031 6.242 -0.217 1.00 0.00 C ATOM 717 OG SER A 52 -8.991 7.620 0.115 1.00 0.00 O ATOM 0 H SER A 52 -6.716 7.398 -1.907 1.00 0.00 H new ATOM 0 HA SER A 52 -6.960 5.927 -0.241 1.00 0.00 H new ATOM 0 HB2 SER A 52 -9.909 6.029 -0.826 1.00 0.00 H new ATOM 0 HB3 SER A 52 -9.118 5.641 0.688 1.00 0.00 H new ATOM 0 HG SER A 52 -9.806 7.863 0.601 1.00 0.00 H new ATOM 723 N ALA A 53 -6.549 3.909 -1.749 1.00 0.00 N ATOM 724 CA ALA A 53 -6.275 2.624 -2.382 1.00 0.00 C ATOM 725 C ALA A 53 -5.447 1.714 -1.469 1.00 0.00 C ATOM 726 O ALA A 53 -5.109 0.591 -1.855 1.00 0.00 O ATOM 727 CB ALA A 53 -5.503 2.892 -3.679 1.00 0.00 C ATOM 0 H ALA A 53 -5.694 4.398 -1.483 1.00 0.00 H new ATOM 0 HA ALA A 53 -7.218 2.115 -2.584 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -5.284 1.946 -4.174 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -6.106 3.516 -4.339 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -4.569 3.405 -3.447 1.00 0.00 H new ATOM 733 N ILE A 54 -5.076 2.197 -0.282 1.00 0.00 N ATOM 734 CA ILE A 54 -4.147 1.545 0.619 1.00 0.00 C ATOM 735 C ILE A 54 -4.994 0.800 1.650 1.00 0.00 C ATOM 736 O ILE A 54 -5.146 1.200 2.802 1.00 0.00 O ATOM 737 CB ILE A 54 -3.178 2.593 1.199 1.00 0.00 C ATOM 738 CG1 ILE A 54 -2.510 3.412 0.082 1.00 0.00 C ATOM 739 CG2 ILE A 54 -2.097 1.895 2.025 1.00 0.00 C ATOM 740 CD1 ILE A 54 -1.517 4.443 0.629 1.00 0.00 C ATOM 0 H ILE A 54 -5.430 3.081 0.083 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.503 0.814 0.131 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.753 3.271 1.830 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.991 2.737 -0.599 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -3.278 3.923 -0.499 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.414 2.640 2.433 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -2.563 1.343 2.842 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -1.543 1.204 1.390 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -1.073 4.995 -0.199 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -2.039 5.136 1.289 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -0.732 3.932 1.187 1.00 0.00 H new ATOM 752 N TYR A 55 -5.590 -0.295 1.190 1.00 0.00 N ATOM 753 CA TYR A 55 -6.638 -1.008 1.897 1.00 0.00 C ATOM 754 C TYR A 55 -6.061 -2.033 2.864 1.00 0.00 C ATOM 755 O TYR A 55 -4.986 -2.589 2.654 1.00 0.00 O ATOM 756 CB TYR A 55 -7.602 -1.641 0.897 1.00 0.00 C ATOM 757 CG TYR A 55 -8.429 -0.700 0.034 1.00 0.00 C ATOM 758 CD1 TYR A 55 -8.864 0.550 0.517 1.00 0.00 C ATOM 759 CD2 TYR A 55 -8.845 -1.124 -1.242 1.00 0.00 C ATOM 760 CE1 TYR A 55 -9.618 1.398 -0.308 1.00 0.00 C ATOM 761 CE2 TYR A 55 -9.584 -0.266 -2.073 1.00 0.00 C ATOM 762 CZ TYR A 55 -9.926 1.016 -1.622 1.00 0.00 C ATOM 763 OH TYR A 55 -10.507 1.901 -2.477 1.00 0.00 O ATOM 0 H TYR A 55 -5.349 -0.718 0.294 1.00 0.00 H new ATOM 0 HA TYR A 55 -7.198 -0.296 2.503 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -7.025 -2.287 0.235 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -8.288 -2.283 1.450 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -8.617 0.856 1.523 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -8.594 -2.117 -1.585 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -9.963 2.349 0.070 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -9.888 -0.593 -3.056 1.00 0.00 H new ATOM 0 HH TYR A 55 -9.960 2.712 -2.530 1.00 0.00 H new ATOM 773 N HIS A 56 -6.774 -2.274 3.963 1.00 0.00 N ATOM 774 CA HIS A 56 -6.262 -3.118 5.021 1.00 0.00 C ATOM 775 C HIS A 56 -6.247 -4.570 4.553 1.00 0.00 C ATOM 776 O HIS A 56 -7.204 -5.016 3.926 1.00 0.00 O ATOM 777 CB HIS A 56 -7.113 -2.919 6.279 1.00 0.00 C ATOM 778 CG HIS A 56 -6.529 -3.609 7.484 1.00 0.00 C ATOM 779 ND1 HIS A 56 -6.823 -4.886 7.901 1.00 0.00 N ATOM 780 CD2 HIS A 56 -5.414 -3.203 8.166 1.00 0.00 C ATOM 781 CE1 HIS A 56 -5.877 -5.253 8.782 1.00 0.00 C ATOM 782 NE2 HIS A 56 -4.979 -4.267 8.965 1.00 0.00 N ATOM 0 H HIS A 56 -7.705 -1.894 4.136 1.00 0.00 H new ATOM 0 HA HIS A 56 -5.236 -2.846 5.268 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -7.208 -1.853 6.485 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -8.118 -3.299 6.098 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -7.615 -5.452 7.597 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -4.950 -2.230 8.099 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -5.842 -6.212 9.278 1.00 0.00 H new ATOM 790 N GLU A 57 -5.179 -5.309 4.862 1.00 0.00 N ATOM 791 CA GLU A 57 -4.935 -6.651 4.358 1.00 0.00 C ATOM 792 C GLU A 57 -6.118 -7.615 4.502 1.00 0.00 C ATOM 793 O GLU A 57 -6.269 -8.520 3.687 1.00 0.00 O ATOM 794 CB GLU A 57 -3.668 -7.180 5.041 1.00 0.00 C ATOM 795 CG GLU A 57 -3.729 -7.241 6.563 1.00 0.00 C ATOM 796 CD GLU A 57 -2.345 -7.361 7.182 1.00 0.00 C ATOM 797 OE1 GLU A 57 -1.532 -8.176 6.686 1.00 0.00 O ATOM 798 OE2 GLU A 57 -2.101 -6.593 8.133 1.00 0.00 O ATOM 0 H GLU A 57 -4.444 -4.977 5.486 1.00 0.00 H new ATOM 0 HA GLU A 57 -4.797 -6.589 3.279 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.460 -8.180 4.661 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -2.828 -6.549 4.752 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -4.220 -6.345 6.943 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -4.338 -8.092 6.868 1.00 0.00 H new ATOM 805 N ASP A 58 -6.955 -7.419 5.520 1.00 0.00 N ATOM 806 CA ASP A 58 -8.152 -8.208 5.754 1.00 0.00 C ATOM 807 C ASP A 58 -9.256 -7.814 4.774 1.00 0.00 C ATOM 808 O ASP A 58 -9.812 -8.657 4.068 1.00 0.00 O ATOM 809 CB ASP A 58 -8.616 -7.985 7.193 1.00 0.00 C ATOM 810 CG ASP A 58 -9.860 -8.812 7.473 1.00 0.00 C ATOM 811 OD1 ASP A 58 -9.744 -10.052 7.381 1.00 0.00 O ATOM 812 OD2 ASP A 58 -10.900 -8.179 7.748 1.00 0.00 O ATOM 0 H ASP A 58 -6.812 -6.689 6.218 1.00 0.00 H new ATOM 0 HA ASP A 58 -7.927 -9.263 5.599 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -7.822 -8.261 7.887 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.828 -6.928 7.356 1.00 0.00 H new ATOM 817 N PHE A 59 -9.546 -6.509 4.729 1.00 0.00 N ATOM 818 CA PHE A 59 -10.579 -5.872 3.948 1.00 0.00 C ATOM 819 C PHE A 59 -10.308 -6.066 2.464 1.00 0.00 C ATOM 820 O PHE A 59 -11.232 -6.163 1.660 1.00 0.00 O ATOM 821 CB PHE A 59 -10.521 -4.380 4.275 1.00 0.00 C ATOM 822 CG PHE A 59 -10.859 -3.935 5.691 1.00 0.00 C ATOM 823 CD1 PHE A 59 -11.178 -4.854 6.713 1.00 0.00 C ATOM 824 CD2 PHE A 59 -10.796 -2.561 5.992 1.00 0.00 C ATOM 825 CE1 PHE A 59 -11.354 -4.407 8.033 1.00 0.00 C ATOM 826 CE2 PHE A 59 -10.984 -2.115 7.311 1.00 0.00 C ATOM 827 CZ PHE A 59 -11.248 -3.039 8.335 1.00 0.00 C ATOM 0 H PHE A 59 -9.019 -5.833 5.282 1.00 0.00 H new ATOM 0 HA PHE A 59 -11.555 -6.299 4.179 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -9.514 -4.029 4.048 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -11.199 -3.864 3.594 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -11.287 -5.903 6.480 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -10.602 -1.847 5.205 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -11.571 -5.117 8.818 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -10.925 -1.061 7.538 1.00 0.00 H new ATOM 0 HZ PHE A 59 -11.369 -2.699 9.353 1.00 0.00 H new ATOM 837 N VAL A 60 -9.023 -6.074 2.114 1.00 0.00 N ATOM 838 CA VAL A 60 -8.554 -6.332 0.765 1.00 0.00 C ATOM 839 C VAL A 60 -9.272 -7.563 0.200 1.00 0.00 C ATOM 840 O VAL A 60 -9.236 -8.622 0.828 1.00 0.00 O ATOM 841 CB VAL A 60 -7.028 -6.489 0.814 1.00 0.00 C ATOM 842 CG1 VAL A 60 -6.483 -7.345 -0.328 1.00 0.00 C ATOM 843 CG2 VAL A 60 -6.488 -5.078 0.656 1.00 0.00 C ATOM 0 H VAL A 60 -8.269 -5.897 2.777 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.784 -5.506 0.092 1.00 0.00 H new ATOM 0 HB VAL A 60 -6.732 -6.982 1.740 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -5.399 -7.420 -0.241 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -6.921 -8.342 -0.277 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -6.739 -6.884 -1.282 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -5.399 -5.101 0.680 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.821 -4.665 -0.296 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.856 -4.454 1.470 1.00 0.00 H new ATOM 853 N PRO A 61 -9.932 -7.447 -0.965 1.00 0.00 N ATOM 854 CA PRO A 61 -10.671 -8.558 -1.537 1.00 0.00 C ATOM 855 C PRO A 61 -9.719 -9.716 -1.816 1.00 0.00 C ATOM 856 O PRO A 61 -8.553 -9.489 -2.123 1.00 0.00 O ATOM 857 CB PRO A 61 -11.320 -8.034 -2.822 1.00 0.00 C ATOM 858 CG PRO A 61 -10.665 -6.679 -3.105 1.00 0.00 C ATOM 859 CD PRO A 61 -9.952 -6.269 -1.814 1.00 0.00 C ATOM 0 HA PRO A 61 -11.437 -8.934 -0.859 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -11.160 -8.725 -3.650 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -12.398 -7.928 -2.699 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -9.959 -6.753 -3.932 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -11.412 -5.938 -3.389 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.940 -5.923 -2.022 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.475 -5.447 -1.326 1.00 0.00 H new ATOM 867 N GLU A 62 -10.202 -10.952 -1.726 1.00 0.00 N ATOM 868 CA GLU A 62 -9.496 -12.181 -1.971 1.00 0.00 C ATOM 869 C GLU A 62 -8.661 -12.105 -3.250 1.00 0.00 C ATOM 870 O GLU A 62 -7.485 -12.464 -3.249 1.00 0.00 O ATOM 871 CB GLU A 62 -10.594 -13.241 -2.017 1.00 0.00 C ATOM 872 CG GLU A 62 -10.917 -13.778 -0.612 1.00 0.00 C ATOM 873 CD GLU A 62 -11.348 -12.676 0.347 1.00 0.00 C ATOM 874 OE1 GLU A 62 -12.133 -11.812 -0.103 1.00 0.00 O ATOM 875 OE2 GLU A 62 -10.805 -12.644 1.472 1.00 0.00 O ATOM 0 H GLU A 62 -11.172 -11.120 -1.459 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.761 -12.413 -1.200 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -11.494 -12.815 -2.461 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -10.280 -14.064 -2.659 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -11.709 -14.523 -0.684 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -10.040 -14.284 -0.209 1.00 0.00 H new ATOM 882 N GLU A 63 -9.256 -11.571 -4.316 1.00 0.00 N ATOM 883 CA GLU A 63 -8.557 -11.257 -5.556 1.00 0.00 C ATOM 884 C GLU A 63 -7.211 -10.565 -5.278 1.00 0.00 C ATOM 885 O GLU A 63 -6.173 -10.956 -5.813 1.00 0.00 O ATOM 886 CB GLU A 63 -9.477 -10.401 -6.436 1.00 0.00 C ATOM 887 CG GLU A 63 -8.889 -10.198 -7.837 1.00 0.00 C ATOM 888 CD GLU A 63 -9.764 -9.331 -8.725 1.00 0.00 C ATOM 889 OE1 GLU A 63 -10.998 -9.519 -8.670 1.00 0.00 O ATOM 890 OE2 GLU A 63 -9.164 -8.491 -9.434 1.00 0.00 O ATOM 0 H GLU A 63 -10.250 -11.342 -4.340 1.00 0.00 H new ATOM 0 HA GLU A 63 -8.319 -12.178 -6.088 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -10.453 -10.879 -6.516 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -9.635 -9.432 -5.963 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -7.903 -9.741 -7.749 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -8.749 -11.169 -8.311 1.00 0.00 H new ATOM 897 N TRP A 64 -7.228 -9.539 -4.425 1.00 0.00 N ATOM 898 CA TRP A 64 -6.101 -8.669 -4.116 1.00 0.00 C ATOM 899 C TRP A 64 -5.376 -9.060 -2.827 1.00 0.00 C ATOM 900 O TRP A 64 -4.274 -8.572 -2.579 1.00 0.00 O ATOM 901 CB TRP A 64 -6.567 -7.206 -4.203 1.00 0.00 C ATOM 902 CG TRP A 64 -7.095 -6.835 -5.568 1.00 0.00 C ATOM 903 CD1 TRP A 64 -6.820 -7.506 -6.712 1.00 0.00 C ATOM 904 CD2 TRP A 64 -8.072 -5.815 -5.955 1.00 0.00 C ATOM 905 NE1 TRP A 64 -7.644 -7.079 -7.724 1.00 0.00 N ATOM 906 CE2 TRP A 64 -8.425 -6.032 -7.320 1.00 0.00 C ATOM 907 CE3 TRP A 64 -8.723 -4.747 -5.299 1.00 0.00 C ATOM 908 CZ2 TRP A 64 -9.390 -5.281 -7.989 1.00 0.00 C ATOM 909 CZ3 TRP A 64 -9.646 -3.932 -5.987 1.00 0.00 C ATOM 910 CH2 TRP A 64 -9.994 -4.216 -7.319 1.00 0.00 C ATOM 0 H TRP A 64 -8.070 -9.283 -3.909 1.00 0.00 H new ATOM 0 HA TRP A 64 -5.317 -8.797 -4.863 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -7.345 -7.034 -3.459 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -5.734 -6.550 -3.951 1.00 0.00 H new ATOM 0 HD1 TRP A 64 -6.061 -8.268 -6.814 1.00 0.00 H new ATOM 0 HE1 TRP A 64 -7.670 -7.490 -8.657 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -8.512 -4.552 -4.258 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 -9.665 -5.519 -9.006 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -10.089 -3.083 -5.487 1.00 0.00 H new ATOM 0 HH2 TRP A 64 -10.730 -3.609 -7.825 1.00 0.00 H new ATOM 921 N LYS A 65 -5.875 -10.049 -2.082 1.00 0.00 N ATOM 922 CA LYS A 65 -5.050 -10.758 -1.107 1.00 0.00 C ATOM 923 C LYS A 65 -3.770 -11.269 -1.795 1.00 0.00 C ATOM 924 O LYS A 65 -2.709 -11.345 -1.172 1.00 0.00 O ATOM 925 CB LYS A 65 -5.836 -11.864 -0.395 1.00 0.00 C ATOM 926 CG LYS A 65 -6.868 -11.193 0.519 1.00 0.00 C ATOM 927 CD LYS A 65 -7.419 -12.149 1.582 1.00 0.00 C ATOM 928 CE LYS A 65 -7.983 -11.317 2.737 1.00 0.00 C ATOM 929 NZ LYS A 65 -9.302 -10.720 2.438 1.00 0.00 N ATOM 0 H LYS A 65 -6.840 -10.374 -2.136 1.00 0.00 H new ATOM 0 HA LYS A 65 -4.750 -10.068 -0.318 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -6.331 -12.509 -1.121 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.165 -12.496 0.186 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -6.410 -10.334 1.010 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -7.692 -10.813 -0.086 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -8.197 -12.782 1.156 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.631 -12.811 1.941 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -8.070 -11.948 3.622 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -7.279 -10.522 2.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.590 -10.102 3.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -9.240 -10.161 1.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -10.006 -11.476 2.317 1.00 0.00 H new ATOM 943 N SER A 66 -3.851 -11.574 -3.095 1.00 0.00 N ATOM 944 CA SER A 66 -2.702 -11.811 -3.956 1.00 0.00 C ATOM 945 C SER A 66 -1.682 -10.663 -3.895 1.00 0.00 C ATOM 946 O SER A 66 -0.496 -10.899 -3.680 1.00 0.00 O ATOM 947 CB SER A 66 -3.190 -12.021 -5.394 1.00 0.00 C ATOM 948 OG SER A 66 -4.295 -12.904 -5.395 1.00 0.00 O ATOM 0 H SER A 66 -4.742 -11.663 -3.583 1.00 0.00 H new ATOM 0 HA SER A 66 -2.188 -12.705 -3.601 1.00 0.00 H new ATOM 0 HB2 SER A 66 -3.474 -11.066 -5.836 1.00 0.00 H new ATOM 0 HB3 SER A 66 -2.385 -12.428 -6.006 1.00 0.00 H new ATOM 0 HG SER A 66 -5.121 -12.395 -5.535 1.00 0.00 H new ATOM 954 N TYR A 67 -2.121 -9.412 -4.079 1.00 0.00 N ATOM 955 CA TYR A 67 -1.220 -8.268 -4.003 1.00 0.00 C ATOM 956 C TYR A 67 -0.648 -8.140 -2.610 1.00 0.00 C ATOM 957 O TYR A 67 0.503 -7.747 -2.467 1.00 0.00 O ATOM 958 CB TYR A 67 -1.928 -6.940 -4.299 1.00 0.00 C ATOM 959 CG TYR A 67 -2.229 -6.655 -5.761 1.00 0.00 C ATOM 960 CD1 TYR A 67 -1.248 -6.843 -6.753 1.00 0.00 C ATOM 961 CD2 TYR A 67 -3.499 -6.178 -6.128 1.00 0.00 C ATOM 962 CE1 TYR A 67 -1.572 -6.652 -8.108 1.00 0.00 C ATOM 963 CE2 TYR A 67 -3.819 -5.983 -7.481 1.00 0.00 C ATOM 964 CZ TYR A 67 -2.862 -6.233 -8.475 1.00 0.00 C ATOM 965 OH TYR A 67 -3.166 -6.058 -9.791 1.00 0.00 O ATOM 0 H TYR A 67 -3.092 -9.172 -4.281 1.00 0.00 H new ATOM 0 HA TYR A 67 -0.447 -8.451 -4.749 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -2.867 -6.921 -3.745 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -1.312 -6.129 -3.911 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -0.246 -7.134 -6.473 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -4.232 -5.960 -5.366 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -0.827 -6.828 -8.869 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -4.805 -5.639 -7.757 1.00 0.00 H new ATOM 0 HH TYR A 67 -3.936 -5.458 -9.872 1.00 0.00 H new ATOM 975 N ILE A 68 -1.434 -8.405 -1.572 1.00 0.00 N ATOM 976 CA ILE A 68 -0.919 -8.273 -0.231 1.00 0.00 C ATOM 977 C ILE A 68 0.195 -9.297 -0.018 1.00 0.00 C ATOM 978 O ILE A 68 1.273 -8.967 0.478 1.00 0.00 O ATOM 979 CB ILE A 68 -2.099 -8.425 0.731 1.00 0.00 C ATOM 980 CG1 ILE A 68 -2.889 -7.116 0.855 1.00 0.00 C ATOM 981 CG2 ILE A 68 -1.677 -8.887 2.128 1.00 0.00 C ATOM 982 CD1 ILE A 68 -2.990 -6.230 -0.401 1.00 0.00 C ATOM 0 H ILE A 68 -2.407 -8.705 -1.638 1.00 0.00 H new ATOM 0 HA ILE A 68 -0.467 -7.298 -0.048 1.00 0.00 H new ATOM 0 HB ILE A 68 -2.732 -9.199 0.297 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -3.901 -7.362 1.176 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -2.437 -6.523 1.650 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -2.558 -8.976 2.763 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -1.182 -9.855 2.057 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -0.990 -8.159 2.560 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -3.575 -5.339 -0.172 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -1.990 -5.936 -0.720 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -3.477 -6.787 -1.201 1.00 0.00 H new ATOM 994 N GLN A 69 -0.047 -10.539 -0.441 1.00 0.00 N ATOM 995 CA GLN A 69 0.984 -11.550 -0.498 1.00 0.00 C ATOM 996 C GLN A 69 2.163 -11.073 -1.344 1.00 0.00 C ATOM 997 O GLN A 69 3.290 -11.348 -0.968 1.00 0.00 O ATOM 998 CB GLN A 69 0.375 -12.855 -1.005 1.00 0.00 C ATOM 999 CG GLN A 69 -0.333 -13.573 0.145 1.00 0.00 C ATOM 1000 CD GLN A 69 -1.296 -14.634 -0.363 1.00 0.00 C ATOM 1001 OE1 GLN A 69 -1.052 -15.828 -0.237 1.00 0.00 O ATOM 1002 NE2 GLN A 69 -2.408 -14.190 -0.937 1.00 0.00 N ATOM 0 H GLN A 69 -0.964 -10.861 -0.751 1.00 0.00 H new ATOM 0 HA GLN A 69 1.385 -11.735 0.499 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.332 -12.650 -1.809 1.00 0.00 H new ATOM 0 HB3 GLN A 69 1.154 -13.494 -1.421 1.00 0.00 H new ATOM 0 HG2 GLN A 69 0.408 -14.036 0.796 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -0.877 -12.846 0.748 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -2.573 -13.187 -1.022 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -3.098 -14.852 -1.293 1.00 0.00 H new ATOM 1011 N LYS A 70 1.943 -10.337 -2.438 1.00 0.00 N ATOM 1012 CA LYS A 70 3.025 -9.768 -3.237 1.00 0.00 C ATOM 1013 C LYS A 70 3.841 -8.736 -2.452 1.00 0.00 C ATOM 1014 O LYS A 70 5.062 -8.827 -2.388 1.00 0.00 O ATOM 1015 CB LYS A 70 2.461 -9.162 -4.532 1.00 0.00 C ATOM 1016 CG LYS A 70 3.552 -8.919 -5.582 1.00 0.00 C ATOM 1017 CD LYS A 70 2.904 -8.402 -6.875 1.00 0.00 C ATOM 1018 CE LYS A 70 3.941 -8.113 -7.969 1.00 0.00 C ATOM 1019 NZ LYS A 70 4.722 -6.890 -7.706 1.00 0.00 N ATOM 0 H LYS A 70 1.011 -10.121 -2.791 1.00 0.00 H new ATOM 0 HA LYS A 70 3.710 -10.576 -3.495 1.00 0.00 H new ATOM 0 HB2 LYS A 70 1.705 -9.830 -4.944 1.00 0.00 H new ATOM 0 HB3 LYS A 70 1.963 -8.220 -4.303 1.00 0.00 H new ATOM 0 HG2 LYS A 70 4.277 -8.195 -5.210 1.00 0.00 H new ATOM 0 HG3 LYS A 70 4.096 -9.843 -5.778 1.00 0.00 H new ATOM 0 HD2 LYS A 70 2.189 -9.139 -7.241 1.00 0.00 H new ATOM 0 HD3 LYS A 70 2.343 -7.493 -6.660 1.00 0.00 H new ATOM 0 HE2 LYS A 70 4.620 -8.961 -8.053 1.00 0.00 H new ATOM 0 HE3 LYS A 70 3.433 -8.015 -8.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 5.270 -6.639 -8.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 4.076 -6.110 -7.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 5.371 -7.057 -6.911 1.00 0.00 H new ATOM 1033 N ASN A 71 3.188 -7.736 -1.860 1.00 0.00 N ATOM 1034 CA ASN A 71 3.818 -6.773 -0.978 1.00 0.00 C ATOM 1035 C ASN A 71 4.603 -7.458 0.122 1.00 0.00 C ATOM 1036 O ASN A 71 5.683 -6.995 0.466 1.00 0.00 O ATOM 1037 CB ASN A 71 2.729 -5.888 -0.357 1.00 0.00 C ATOM 1038 CG ASN A 71 2.242 -4.775 -1.273 1.00 0.00 C ATOM 1039 OD1 ASN A 71 2.463 -3.593 -1.024 1.00 0.00 O ATOM 1040 ND2 ASN A 71 1.561 -5.143 -2.352 1.00 0.00 N ATOM 0 H ASN A 71 2.189 -7.576 -1.987 1.00 0.00 H new ATOM 0 HA ASN A 71 4.516 -6.171 -1.560 1.00 0.00 H new ATOM 0 HB2 ASN A 71 1.881 -6.514 -0.079 1.00 0.00 H new ATOM 0 HB3 ASN A 71 3.114 -5.446 0.562 1.00 0.00 H new ATOM 0 HD21 ASN A 71 1.208 -4.437 -2.997 1.00 0.00 H new ATOM 0 HD22 ASN A 71 1.391 -6.132 -2.535 1.00 0.00 H new ATOM 1047 N ARG A 72 4.104 -8.566 0.665 1.00 0.00 N ATOM 1048 CA ARG A 72 4.925 -9.389 1.516 1.00 0.00 C ATOM 1049 C ARG A 72 6.117 -9.934 0.722 1.00 0.00 C ATOM 1050 O ARG A 72 7.251 -9.606 1.058 1.00 0.00 O ATOM 1051 CB ARG A 72 4.041 -10.457 2.165 1.00 0.00 C ATOM 1052 CG ARG A 72 3.541 -9.877 3.492 1.00 0.00 C ATOM 1053 CD ARG A 72 2.554 -10.767 4.246 1.00 0.00 C ATOM 1054 NE ARG A 72 2.229 -10.131 5.537 1.00 0.00 N ATOM 1055 CZ ARG A 72 1.070 -9.564 5.906 1.00 0.00 C ATOM 1056 NH1 ARG A 72 -0.042 -9.687 5.180 1.00 0.00 N ATOM 1057 NH2 ARG A 72 1.024 -8.837 7.017 1.00 0.00 N ATOM 0 H ARG A 72 3.151 -8.901 0.528 1.00 0.00 H new ATOM 0 HA ARG A 72 5.365 -8.815 2.331 1.00 0.00 H new ATOM 0 HB2 ARG A 72 3.204 -10.712 1.515 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.605 -11.375 2.333 1.00 0.00 H new ATOM 0 HG2 ARG A 72 4.400 -9.684 4.135 1.00 0.00 H new ATOM 0 HG3 ARG A 72 3.066 -8.915 3.297 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.648 -10.909 3.657 1.00 0.00 H new ATOM 0 HD3 ARG A 72 2.986 -11.754 4.410 1.00 0.00 H new ATOM 0 HE ARG A 72 2.975 -10.121 6.233 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -0.029 -10.226 4.314 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -0.906 -9.242 5.491 1.00 0.00 H new ATOM 0 HH21 ARG A 72 1.865 -8.714 7.581 1.00 0.00 H new ATOM 0 HH22 ARG A 72 0.148 -8.402 7.306 1.00 0.00 H new ATOM 1071 N ASP A 73 5.873 -10.718 -0.332 1.00 0.00 N ATOM 1072 CA ASP A 73 6.861 -11.436 -1.132 1.00 0.00 C ATOM 1073 C ASP A 73 8.082 -10.593 -1.443 1.00 0.00 C ATOM 1074 O ASP A 73 9.226 -11.044 -1.334 1.00 0.00 O ATOM 1075 CB ASP A 73 6.252 -11.822 -2.481 1.00 0.00 C ATOM 1076 CG ASP A 73 7.197 -12.783 -3.173 1.00 0.00 C ATOM 1077 OD1 ASP A 73 7.297 -13.945 -2.723 1.00 0.00 O ATOM 1078 OD2 ASP A 73 8.019 -12.318 -3.984 1.00 0.00 O ATOM 0 H ASP A 73 4.923 -10.876 -0.667 1.00 0.00 H new ATOM 0 HA ASP A 73 7.155 -12.305 -0.543 1.00 0.00 H new ATOM 0 HB2 ASP A 73 5.276 -12.286 -2.338 1.00 0.00 H new ATOM 0 HB3 ASP A 73 6.096 -10.935 -3.095 1.00 0.00 H new ATOM 1083 N PHE A 74 7.779 -9.362 -1.845 1.00 0.00 N ATOM 1084 CA PHE A 74 8.720 -8.314 -2.181 1.00 0.00 C ATOM 1085 C PHE A 74 9.863 -8.208 -1.165 1.00 0.00 C ATOM 1086 O PHE A 74 10.993 -7.922 -1.552 1.00 0.00 O ATOM 1087 CB PHE A 74 7.909 -7.018 -2.336 1.00 0.00 C ATOM 1088 CG PHE A 74 7.425 -6.695 -3.744 1.00 0.00 C ATOM 1089 CD1 PHE A 74 7.436 -7.654 -4.780 1.00 0.00 C ATOM 1090 CD2 PHE A 74 7.183 -5.350 -4.067 1.00 0.00 C ATOM 1091 CE1 PHE A 74 7.476 -7.234 -6.122 1.00 0.00 C ATOM 1092 CE2 PHE A 74 7.208 -4.928 -5.405 1.00 0.00 C ATOM 1093 CZ PHE A 74 7.401 -5.864 -6.433 1.00 0.00 C ATOM 0 H PHE A 74 6.811 -9.058 -1.949 1.00 0.00 H new ATOM 0 HA PHE A 74 9.230 -8.537 -3.118 1.00 0.00 H new ATOM 0 HB2 PHE A 74 7.041 -7.076 -1.680 1.00 0.00 H new ATOM 0 HB3 PHE A 74 8.520 -6.187 -1.984 1.00 0.00 H new ATOM 0 HD1 PHE A 74 7.414 -8.707 -4.543 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.977 -4.637 -3.282 1.00 0.00 H new ATOM 0 HE1 PHE A 74 7.564 -7.963 -6.914 1.00 0.00 H new ATOM 0 HE2 PHE A 74 7.079 -3.883 -5.644 1.00 0.00 H new ATOM 0 HZ PHE A 74 7.491 -5.534 -7.457 1.00 0.00 H new ATOM 1103 N PHE A 75 9.585 -8.469 0.115 1.00 0.00 N ATOM 1104 CA PHE A 75 10.556 -8.416 1.193 1.00 0.00 C ATOM 1105 C PHE A 75 10.639 -9.711 2.001 1.00 0.00 C ATOM 1106 O PHE A 75 11.148 -9.681 3.119 1.00 0.00 O ATOM 1107 CB PHE A 75 10.171 -7.279 2.141 1.00 0.00 C ATOM 1108 CG PHE A 75 9.900 -5.938 1.501 1.00 0.00 C ATOM 1109 CD1 PHE A 75 8.624 -5.699 0.965 1.00 0.00 C ATOM 1110 CD2 PHE A 75 10.803 -4.873 1.666 1.00 0.00 C ATOM 1111 CE1 PHE A 75 8.212 -4.393 0.673 1.00 0.00 C ATOM 1112 CE2 PHE A 75 10.379 -3.558 1.413 1.00 0.00 C ATOM 1113 CZ PHE A 75 9.061 -3.322 0.989 1.00 0.00 C ATOM 0 H PHE A 75 8.651 -8.729 0.431 1.00 0.00 H new ATOM 0 HA PHE A 75 11.533 -8.258 0.735 1.00 0.00 H new ATOM 0 HB2 PHE A 75 9.281 -7.581 2.694 1.00 0.00 H new ATOM 0 HB3 PHE A 75 10.972 -7.155 2.870 1.00 0.00 H new ATOM 0 HD1 PHE A 75 7.957 -6.527 0.777 1.00 0.00 H new ATOM 0 HD2 PHE A 75 11.817 -5.065 1.985 1.00 0.00 H new ATOM 0 HE1 PHE A 75 7.253 -4.213 0.210 1.00 0.00 H new ATOM 0 HE2 PHE A 75 11.063 -2.733 1.544 1.00 0.00 H new ATOM 0 HZ PHE A 75 8.698 -2.308 0.906 1.00 0.00 H new ATOM 1123 N LYS A 76 10.114 -10.829 1.496 1.00 0.00 N ATOM 1124 CA LYS A 76 9.980 -12.045 2.274 1.00 0.00 C ATOM 1125 C LYS A 76 10.329 -13.256 1.428 1.00 0.00 C ATOM 1126 O LYS A 76 9.778 -13.410 0.341 1.00 0.00 O ATOM 1127 CB LYS A 76 8.526 -12.190 2.709 1.00 0.00 C ATOM 1128 CG LYS A 76 8.360 -12.296 4.226 1.00 0.00 C ATOM 1129 CD LYS A 76 8.511 -10.939 4.949 1.00 0.00 C ATOM 1130 CE LYS A 76 7.648 -9.829 4.314 1.00 0.00 C ATOM 1131 NZ LYS A 76 7.394 -8.691 5.217 1.00 0.00 N ATOM 0 H LYS A 76 9.773 -10.909 0.538 1.00 0.00 H new ATOM 0 HA LYS A 76 10.650 -11.988 3.132 1.00 0.00 H new ATOM 0 HB2 LYS A 76 7.958 -11.333 2.347 1.00 0.00 H new ATOM 0 HB3 LYS A 76 8.100 -13.077 2.240 1.00 0.00 H new ATOM 0 HG2 LYS A 76 7.378 -12.713 4.450 1.00 0.00 H new ATOM 0 HG3 LYS A 76 9.099 -12.994 4.618 1.00 0.00 H new ATOM 0 HD2 LYS A 76 8.232 -11.056 5.996 1.00 0.00 H new ATOM 0 HD3 LYS A 76 9.558 -10.636 4.930 1.00 0.00 H new ATOM 0 HE2 LYS A 76 8.144 -9.465 3.414 1.00 0.00 H new ATOM 0 HE3 LYS A 76 6.694 -10.255 4.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 6.585 -8.142 4.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 7.182 -9.046 6.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 8.236 -8.082 5.253 1.00 0.00 H new ATOM 1145 N LYS A 77 11.159 -14.151 1.953 1.00 0.00 N ATOM 1146 CA LYS A 77 11.364 -15.495 1.481 1.00 0.00 C ATOM 1147 C LYS A 77 12.361 -16.112 2.463 1.00 0.00 C ATOM 1148 O LYS A 77 12.788 -15.350 3.364 1.00 0.00 O ATOM 1149 CB LYS A 77 11.881 -15.456 0.042 1.00 0.00 C ATOM 1150 CG LYS A 77 10.827 -16.038 -0.915 1.00 0.00 C ATOM 1151 CD LYS A 77 11.091 -15.725 -2.399 1.00 0.00 C ATOM 1152 CE LYS A 77 11.087 -14.224 -2.747 1.00 0.00 C ATOM 1153 NZ LYS A 77 9.861 -13.540 -2.292 1.00 0.00 N ATOM 1154 OXT LYS A 77 12.656 -17.316 2.307 1.00 0.00 O ATOM 0 H LYS A 77 11.735 -13.934 2.766 1.00 0.00 H new ATOM 0 HA LYS A 77 10.453 -16.093 1.450 1.00 0.00 H new ATOM 0 HB2 LYS A 77 12.113 -14.429 -0.241 1.00 0.00 H new ATOM 0 HB3 LYS A 77 12.807 -16.025 -0.035 1.00 0.00 H new ATOM 0 HG2 LYS A 77 10.789 -17.119 -0.783 1.00 0.00 H new ATOM 0 HG3 LYS A 77 9.847 -15.648 -0.640 1.00 0.00 H new ATOM 0 HD2 LYS A 77 12.056 -16.147 -2.680 1.00 0.00 H new ATOM 0 HD3 LYS A 77 10.335 -16.227 -3.003 1.00 0.00 H new ATOM 0 HE2 LYS A 77 11.955 -13.747 -2.292 1.00 0.00 H new ATOM 0 HE3 LYS A 77 11.186 -14.105 -3.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 9.705 -12.688 -2.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 9.048 -14.181 -2.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 9.965 -13.268 -1.294 1.00 0.00 H new TER 1168 LYS A 77 HETATM 1169 FE1 F3S A 78 -0.787 4.869 -4.986 1.00 0.00 FE HETATM 1170 FE3 F3S A 78 -2.284 6.209 -3.324 1.00 0.00 FE HETATM 1171 FE4 F3S A 78 0.240 6.165 -2.983 1.00 0.00 FE HETATM 1172 S1 F3S A 78 -2.458 6.258 -5.443 1.00 0.00 S HETATM 1173 S2 F3S A 78 0.991 6.310 -5.070 1.00 0.00 S HETATM 1174 S3 F3S A 78 -1.059 4.495 -2.789 1.00 0.00 S HETATM 1175 S4 F3S A 78 -0.918 8.067 -2.830 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 3.357 3.540 6.945 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 1.581 1.810 7.554 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 1.298 4.147 8.320 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 0.960 3.576 5.906 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -0.322 2.847 7.405 1.00 0.00 S HETATM 1181 S2 SF4 A 79 2.009 5.268 6.752 1.00 0.00 S HETATM 1182 S3 SF4 A 79 2.444 1.985 5.559 1.00 0.00 S HETATM 1183 S4 SF4 A 79 2.810 2.735 9.000 1.00 0.00 S